CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179602_s0 (95564)

Formula C₉H₁₈O

MW 142.24

InChIKey WTPYRCJDOZVZON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 2.6477

PSA 17.07

MR 45.317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.06454

PM7_Total_Energy_ev -1644.41177

PM7_Electronic_Energy_ev -9605.69962

PM7_Dipole_Debye 2.84459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev 0.692

PM7_COSMO_Area_square_ang 196.63

PM7_COSMO_Volue_cubic_ang 216.18

PM7_Electron_Affinity_ev -0.692

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 10.728

PM7_Global_Hardness_ev 5.364

PM7_Global_Softness_ev 0.18642803877703207

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.341

PM7_Electrophilicity_ev 2.0346368381804623

OPENEYE_Name (3~{R})-3,5,5-trimethylhexanal

SMILES C(=O)CC(C)CC(C)(C)C

Canonical_SMILES O=CC[C@@H](CC(C)(C)C)C

InChI 1/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3

InChI_3D 1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3/t8-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9,10/E:(2,3,4)/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s2s6s7;s3s4s5s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;-.134,-2.2321,0;-2.5,-4.3301,0;-1.134,-3.9641,0;-2.866,-2.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.25,.433,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.384,-4.3971,0;-.884,-3.5311,0;-.701,-4.2141,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;

Duplicates ChEBI179602_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179602_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179602_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179602_s0.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	WTPYRCJDOZVZON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	2.6477
PSA	17.07
MR	45.317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.06454
PM7_Total_Energy_ev	-1644.41177
PM7_Electronic_Energy_ev	-9605.69962
PM7_Dipole_Debye	2.84459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	0.692
PM7_COSMO_Area_square_ang	196.63
PM7_COSMO_Volue_cubic_ang	216.18
PM7_Electron_Affinity_ev	-0.692
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	10.728
PM7_Global_Hardness_ev	5.364
PM7_Global_Softness_ev	0.18642803877703207
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.341
PM7_Electrophilicity_ev	2.0346368381804623
OPENEYE_Name	(3~{R})-3,5,5-trimethylhexanal
SMILES	C(=O)CC(C)CC(C)(C)C
Canonical_SMILES	O=CC[C@@H](CC(C)(C)C)C
InChI	1/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
InChI_3D	1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3/t8-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9,10/E:(2,3,4)/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s2s6s7;s3s4s5s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;-.134,-2.2321,0;-2.5,-4.3301,0;-1.134,-3.9641,0;-2.866,-2.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.25,.433,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.384,-4.3971,0;-.884,-3.5311,0;-.701,-4.2141,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;
Duplicates	ChEBI179602_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179602_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179602_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179602_s0.sdf